MMsINC Database Search


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MMsINC code: MMs01944489

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

O(c1ccc(cc1)C(OCCC)=O)c1ncnc(-n2ncc(C(=O)C)c2C)c1

InChI:

InChI=1/C20H20N4O4/c1-4-9-27-20(26)15-5-7-16(8-6-15)28-19-10-18(21-12-22-19)24-13(2)17(11-23-24)14(3)25/h5-8,10-12H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.545 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -4.38325	SlogP: 3.53242	Reactive groups: 0

Topological Properties
Globularity: 0.0219857	Sterimol/B1: 2.57452	Sterimol/B2: 3.80463	Sterimol/B3: 4.05807
Sterimol/B4: 4.65489	Sterimol/L: 23.6534

Surface and Volume Properties
Accessible surface: 684.336	Positive charged surface: 450.351	Negative charged surface: 233.985	Volume: 358.25
Hydrophobic surface: 515.721	Hydrophilic surface: 168.615

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.